ethyl 2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylate

• ChemBase ID: 289989
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: O=C(c1cc2c([nH]c(c3nc(NC)ncc3)c2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cc([nH]2)c1ccnc(n1)NC
• InChI: InChI=1S/C16H16N4O2/c1-3-22-15(21)10-4-5-12-11(8-10)9-14(19-12)13-6-7-18-16(17-2)20-13/h4-9,19H,3H2,1-2H3,(H,17,18,20)
• InChIKey: RRQRYXWYEZKEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylate
• Synonyms: Ethyl 2-(2-(methylamino)pyrimidin-4-yl)-1H-indole-5-carboxylate

Database IDs

• CAS Number: 916486-06-1
• PubChem SID: 180675520
• PubChem CID: 59800135

CALCULATED PROPERTIES

• Acid pKa: 13.1225815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5995874
• LogD (pH = 7.4): 2.6132455
• Log P: 2.6134233
• Molar Refractivity: 85.3642 cm^3
• Polarizability: 33.949883 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%